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1222-98-6 molecular structure
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3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

ChemBase ID: 83778
Molecular Formular: C15H11NO3
Molecular Mass: 253.25274
Monoisotopic Mass: 253.07389322
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)/C=C/C(=O)c1ccccc1)[O-]
Canonical SMILES:
O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H
InChIKey:
WDZGGAFMGIOIQS-UHFFFAOYSA-N

Cite this record

CBID:83778 http://www.chembase.cn/molecule-83778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
(2E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
IUPAC Traditional name
3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
(2E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
Synonyms
2-(4-Nitrobenzylidene)acetophenone
trans-4-Nitrochalcone
4-Nitrochalcone
4-硝基查尔酮
4-硝基查耳酮
CAS Number
1222-98-6
EC Number
214-949-5
MDL Number
MFCD00007382
Beilstein Number
400543
PubChem SID
24849682
162070895
PubChem CID
5377323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5377323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.330858  H Acceptors
H Donor LogD (pH = 5.5) 3.8303094 
LogD (pH = 7.4) 3.8303094  Log P 3.8303094 
Molar Refractivity 73.1975 cm3 Polarizability 27.182713 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-160 °C(lit.) expand Show data source
162-166°C expand Show data source
164-165°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
FL7075500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Linear Formula
O2NC6H4CH=CHCOC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 157481 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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